.. index:: MOLGW
.. _MOLGW:

MOLGW
=====

Description
-----------

MOLGW is a code that implements the many-body perturbtation theory (MBPT) to describe the excited electronic states in finite systems (atoms, molecules, clusters).
It most importantly implements the GW approximation for the self-energy and the Bethe-Salpeter equation for the optical excitations.

User instructions
-----------------

MOLGW is installed as a module. It depends on several other modules and can be added along with its dependencies to the environment using

.. code-block:: bash

    $ module load intel mkl openmpi libxc libint molgw/1.F

Documentation is available at the `MOLGW website <http://www.molgw.org>`_.

Source
------

http://www.molgw.org

License
-------

GNU General Public License (v3).

Admin notes
-----------

The configuration is set in the file ``my_machine.arch``. I compiled as follows:

.. code-block:: bash

    cd src
    module load intel mkl openmpi libxc libint
    cat<<EOF > my_machine.arch
    OPENMP=

    # Parallel MPI SCALAPACK compilation
    FC=mpif90 -fpp

    CPPFLAGS= -DHAVE_LIBXC -DHAVE_MPI -DHAVE_SCALAPACK

    CC=mpicc
    CXX=mpicxx
    FCOPTS= -O3
    CCOPTS= -O3

    LAPACK= -mkl=sequential

    SCALAPACK= -L{MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -lpthread -lm
    EOF
    make

The resulting executable (parent directory) could then be copied into the common directory structure for modules.